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ScPPd

Alexandria ALEX

Alex-ID: agm005683602 · Space group: P2_1/m (#11)

Basic Information

Formula
ScPPd
Alex-ID
agm005683602
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
286.68
ų
Cell a
3.8411
Å
Cell b
6.5919
Å
Cell c
11.3225
Å
α angle
89.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScPPd
Sc
6.00 · 33.3%
P
6.00 · 33.3%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-1.2321
eV/atom
Corrected total energy
-123.7841
eV
Raw total energy
-123.7841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1600
eV
DOS at Fermi level
2.8351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

ScPPd

Computed at

2023-06-18 06:26:57.073351

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005683602).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005683602
data_agm005683602
_cell_length_a     3.84106
_cell_length_b     6.59191
_cell_length_c     11.32246
_cell_angle_alpha  89.66158
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.67863
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sc1 Sc 0.75000 0.53626 0.37957 1.00000
  Sc2 Sc 0.25000 0.96136 0.71024 1.00000
  Sc3 Sc 0.75000 0.03864 0.28976 1.00000
  Sc4 Sc 0.75000 0.65999 0.08020 1.00000
  Sc5 Sc 0.25000 0.46374 0.62043 1.00000
  Sc6 Sc 0.25000 0.34001 0.91980 1.00000
  P1 P 0.25000 0.74428 0.91828 1.00000
  P2 P 0.75000 0.25702 0.74924 1.00000
  P3 P 0.75000 0.74503 0.58492 1.00000
  P4 P 0.75000 0.25572 0.08172 1.00000
  P5 P 0.25000 0.25497 0.41508 1.00000
  P6 P 0.25000 0.74298 0.25076 1.00000
  Pd1 Pd 0.25000 0.99580 0.09255 1.00000
  Pd2 Pd 0.25000 0.85419 0.45800 1.00000
  Pd3 Pd 0.75000 0.62177 0.79278 1.00000
  Pd4 Pd 0.75000 0.14581 0.54200 1.00000
  Pd5 Pd 0.25000 0.37823 0.20722 1.00000
  Pd6 Pd 0.75000 0.00420 0.90745 1.00000
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